6F7Y

Crystal structure of dimethylated RSL, cucurbituril-free form

Summary for 6F7Y

• Entry DOI: 10.2210/pdb6f7y/pdb
• Related: 6F7W 6F7X
• Descriptor: Fucose-binding lectin protein, GLYCEROL (3 entities in total)
• Functional Keywords: dimethyllysine, sugar binding protein
• Biological source: Ralstonia solanacearum (Pseudomonas solanacearum)
• Total number of polymer chains: 4
• Total formula weight: 40199.86

Authors

Guagnini, F.,Rennie, M.L.,Crowley, P.B. (deposition date: 2017-12-12, release date: 2018-05-30, Last modification date: 2024-01-17)

Primary citation

Guagnini, F.,Antonik, P.M.,Rennie, M.L.,O'Byrne, P.,Khan, A.R.,Pinalli, R.,Dalcanale, E.,Crowley, P.B.
Cucurbit[7]uril-Dimethyllysine Recognition in a Model Protein.
Angew. Chem. Int. Ed. Engl., 57:7126-7130, 2018

PubMed Abstract: Here, we provide the first structural characterization of host-guest complexation between cucurbit[7]uril (Q7) and dimethyllysine (KMe ) in a model protein. Binding was dominated by complete encapsulation of the dimethylammonium functional group. While selectivity for the most sterically accessible dimethyllysine was observed both in solution and in the solid state, three different modes of Q7-KMe complexation were revealed by X-ray crystallography. The crystal structures revealed also entrapped water molecules that solvated the ammonium group within the Q7 cavity. Remarkable Q7-protein assemblies, including inter-locked octahedral cages that comprise 24 protein trimers, occurred in the solid state. Cucurbituril clusters appear to be responsible for these assemblies, suggesting a strategy to generate controlled protein architectures.

PubMed: 29673020
DOI: 10.1002/anie.201803232

Experimental method

X-RAY DIFFRACTION (1.6 Å)